! Pwscf input file created with ciftopw.py ! Compound: Ti2O3 &control calculation = 'bands' prefix = 'Ti2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3870418768422992 celldm(2) = 2.7448696811309508 celldm(3) = 2.8402497632160526 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00892857 0.00000000 0.00000000 1.0 0.01785714 0.00000000 0.00000000 1.0 0.02678571 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04464286 0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.06250000 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